2H-chromen-5-yl acetate

C11H10O3 — CID 13170301

IUPAC2H-chromen-5-yl acetate
SMILESCC(=O)Oc1cccc2c1C=CCO2
InChIInChI=1S/C11H10O3/c1-8(12)14-11-6-2-5-10-9(11)4-3-7-13-10/h2-6H,7H2,1H3
InChIKeyQMBJVEZSZHKSHC-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.02
Rot. Bonds1

About 2H-chromen-5-yl acetate

2H-chromen-5-yl acetate (PubChem CID 13170301) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2H-chromen-5-yl acetate.

Molecular Properties

Compound Name2H-chromen-5-yl acetate
PubChem CID13170301
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2H-chromen-5-yl acetate
SMILESCC(=O)Oc1cccc2c1C=CCO2
InChIInChI=1S/C11H10O3/c1-8(12)14-11-6-2-5-10-9(11)4-3-7-13-10/h2-6H,7H2,1H3
InChIKeyQMBJVEZSZHKSHC-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-5-yl acetate?
The IUPAC name of 2H-chromen-5-yl acetate (CID 13170301) is 2H-chromen-5-yl acetate.
What is the SMILES notation for 2H-chromen-5-yl acetate?
The canonical SMILES for 2H-chromen-5-yl acetate is CC(=O)Oc1cccc2c1C=CCO2.
What is the InChIKey of 2H-chromen-5-yl acetate?
The InChIKey is QMBJVEZSZHKSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(12)14-11-6-2-5-10-9(11)4-3-7-13-10/h2-6H,7H2,1H3.
What are the key properties of 2H-chromen-5-yl acetate?
2H-chromen-5-yl acetate has a molecular weight of 190.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-5-yl acetate is sourced from PubChem (CID 13170301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).